2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H33Cl2N3O3S — CID 4185236

About 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4185236) has the molecular formula C31H33Cl2N3O3S and a molecular weight of 598.60 g/mol. Its IUPAC name is 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 4185236
• Molecular Formula: C31H33Cl2N3O3S
• Molecular Weight: 598.60 g/mol
• Exact Mass: 597.16
• IUPAC Name: 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)C2CC2)c(C)c1
• InChI: InChI=1S/C31H33Cl2N3O3S/c1-20-14-21(2)31(22(3)15-20)40(38,39)36(25-9-10-25)19-30(37)35(18-23-8-11-27(32)28(33)16-23)13-12-24-17-34-29-7-5-4-6-26(24)29/h4-8,11,14-17,25,34H,9-10,12-13,18-19H2,1-3H3
• InChIKey: RWBFGMMIROLJSU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4185236) is 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(Cl)c(Cl)c2)C2CC2)c(C)c1.

What is the InChIKey of 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is RWBFGMMIROLJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3S/c1-20-14-21(2)31(22(3)15-20)40(38,39)36(25-9-10-25)19-30(37)35(18-23-8-11-27(32)28(33)16-23)13-12-24-17-34-29-7-5-4-6-26(24)29/h4-8,11,14-17,25,34H,9-10,12-13,18-19H2,1-3H3.

What are the key properties of 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 598.60 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).